1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone

C18H27NO5S2 — CID 146861924

IUPAC1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone
SMILESCC(C)N1CCC[C@@H](CC(=O)c2cc(S(C)(=O)=O)cc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C18H27NO5S2/c1-13(2)19-7-5-6-14(12-19)8-18(20)15-9-16(25(3,21)22)11-17(10-15)26(4,23)24/h9-11,13-14H,5-8,12H2,1-4H3/t14-/m0/s1
InChIKeySKUZQBVPIPJQSW-AWEZNQCLSA-N
MW401.55 g/mol
LogP2.19
Rot. Bonds6

About 1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone

1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone (PubChem CID 146861924) has the molecular formula C18H27NO5S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone
PubChem CID146861924
Molecular FormulaC18H27NO5S2
Molecular Weight401.55 g/mol
Exact Mass401.13
IUPAC Name1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone
SMILESCC(C)N1CCC[C@@H](CC(=O)c2cc(S(C)(=O)=O)cc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C18H27NO5S2/c1-13(2)19-7-5-6-14(12-19)8-18(20)15-9-16(25(3,21)22)11-17(10-15)26(4,23)24/h9-11,13-14H,5-8,12H2,1-4H3/t14-/m0/s1
InChIKeySKUZQBVPIPJQSW-AWEZNQCLSA-N
XLogP2.19
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone with MolForge

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Related Compounds

1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone
CID 149413765
1-(1,5-dimethylpyrazol-3-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone
CID 159297016
1-(5-methyl-1,2-oxazol-3-yl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one
CID 159657739
[(3R)-1-propan-2-ylpiperidin-3-yl]methanol
CID 26722498
1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one
CID 158555474
2-[[(3S)-1-propan-2-ylpiperidin-3-yl]methoxy]acetic acid
CID 162750163
1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116548748
methyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate
CID 117268756
N-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]pyrimidine-5-carboxamide
CID 125137746
methanol;3-(methoxymethyl)-1-propan-2-ylpiperidine
CID 172576332
(3R)-3-(ethoxymethyl)-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine
CID 124619658
1-[3,5-bis(2-cyclohexylacetyl)phenyl]-2-cyclohexylethanone
CID 160549823

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone?
The IUPAC name of 1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone (CID 146861924) is 1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone.
What is the SMILES notation for 1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone?
The canonical SMILES for 1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone is CC(C)N1CCC[C@@H](CC(=O)c2cc(S(C)(=O)=O)cc(S(C)(=O)=O)c2)C1.
What is the InChIKey of 1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone?
The InChIKey is SKUZQBVPIPJQSW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27NO5S2/c1-13(2)19-7-5-6-14(12-19)8-18(20)15-9-16(25(3,21)22)11-17(10-15)26(4,23)24/h9-11,13-14H,5-8,12H2,1-4H3/t14-/m0/s1.
What are the key properties of 1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone?
1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone has a molecular weight of 401.55 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(methylsulfonyl)phenyl]-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone is sourced from PubChem (CID 146861924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).